2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol

C15H19N3OS — CID 135492173

IUPAC2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccccc1O
InChIInChI=1S/C15H19N3OS/c1-10(11-7-5-6-8-12(11)19)17-18-14-16-13(9-20-14)15(2,3)4/h5-9,19H,1-4H3,(H,16,18)/b17-10+
InChIKeyKBLFJVHIVZOJRF-LICLKQGHSA-N
MW289.40 g/mol
LogP3.98
Rot. Bonds3

About 2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol

2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol (PubChem CID 135492173) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol
PubChem CID135492173
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccccc1O
InChIInChI=1S/C15H19N3OS/c1-10(11-7-5-6-8-12(11)19)17-18-14-16-13(9-20-14)15(2,3)4/h5-9,19H,1-4H3,(H,16,18)/b17-10+
InChIKeyKBLFJVHIVZOJRF-LICLKQGHSA-N
XLogP3.98
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-Amino-1,3-thiazol-4-yl)phenol
CID 605966
Benzaldehyde, 4-hydroxy-, (4-tert-butyl-2-thiazolyl)hydrazone
CID 135492169
3-(2-Amino-1,3-thiazol-4-yl)phenol
CID 1497786
4-{(1E)-1-[2-(4-tert-butyl-1,3-thiazol-2-yl)hydrazinylidene]ethyl}phenol
CID 135492174
1-(3-Hydroxyphenyl)ethanone (4-methyl-1,3-thiazol-2-yl)hydrazone
CID 9648256
2-Hydroxybenzaldehyde (4-phenyl-1,3-thiazol-2-yl)hydrazone
CID 135521784
4-(2-Hydroxybenzylideneamino)-5-(4-isopropylthiazol-2-yl)-4H-1,2,4-triazole-3-thiol
CID 135923310
2-[4-(2-Hydroxyphenyl)-1,3-thiazol-2-yl]guanidine;hydrobromide
CID 13392911
4-{(E)-[2-(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}phenol
CID 135454468
4-bromo-2-{(E)-[2-(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl}phenol
CID 135685007
N-[(E)-1-(3-methoxyphenyl)ethylideneamino]-4-methyl-1,3-thiazol-2-amine;hydrochloride
CID 178301175
N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-4-methyl-1,3-thiazol-2-amine;hydrochloride
CID 178311893

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol (CID 135492173) is 2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol is C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccccc1O.
What is the InChIKey of 2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol?
The InChIKey is KBLFJVHIVZOJRF-LICLKQGHSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-10(11-7-5-6-8-12(11)19)17-18-14-16-13(9-20-14)15(2,3)4/h5-9,19H,1-4H3,(H,16,18)/b17-10+.
What are the key properties of 2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol?
2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol has a molecular weight of 289.40 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-[(4-tert-butyl-1,3-thiazol-2-yl)amino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135492173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).